3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid

C28H25Cl2NO5 — CID 10256324

IUPAC3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1COc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25Cl2NO5/c1-16(2)27-22(26(31-36-27)25-23(29)8-5-9-24(25)30)15-35-21-11-10-19(17(3)12-21)14-34-20-7-4-6-18(13-20)28(32)33/h4-13,16H,14-15H2,1-3H3,(H,32,33)
InChIKeyUBUIUENLQXRDLV-UHFFFAOYSA-N
MW526.42 g/mol
LogP7.94
Rot. Bonds9

About 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid (PubChem CID 10256324) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
PubChem CID10256324
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1COc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25Cl2NO5/c1-16(2)27-22(26(31-36-27)25-23(29)8-5-9-24(25)30)15-35-21-11-10-19(17(3)12-21)14-34-20-7-4-6-18(13-20)28(32)33/h4-13,16H,14-15H2,1-3H3,(H,32,33)
InChIKeyUBUIUENLQXRDLV-UHFFFAOYSA-N
XLogP7.94
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid?
The IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid (CID 10256324) is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid?
The InChIKey is UBUIUENLQXRDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-16(2)27-22(26(31-36-27)25-23(29)8-5-9-24(25)30)15-35-21-11-10-19(17(3)12-21)14-34-20-7-4-6-18(13-20)28(32)33/h4-13,16H,14-15H2,1-3H3,(H,32,33).
What are the key properties of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid?
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid has a molecular weight of 526.42 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid is sourced from PubChem (CID 10256324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).